[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

C32H44O4 — CID 166777169

About [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate

[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (PubChem CID 166777169) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.

Molecular Properties

• Compound Name: [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
• PubChem CID: 166777169
• Molecular Formula: C32H44O4
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.32
• IUPAC Name: [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate
• SMILES: CC(CC(C)(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)Oc1ccc2cc(-c3ccccc3)oc2c1
• InChI: InChI=1S/C32H44O4/c1-22(20-31(8,9)36-28(33)32(10,30(5,6)7)21-29(2,3)4)34-25-17-16-24-18-26(35-27(24)19-25)23-14-12-11-13-15-23/h11-19,22H,20-21H2,1-10H3
• InChIKey: WBFUXWRVSPLUET-UHFFFAOYSA-N
• XLogP: 9.07
• TPSA: 48.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	9.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The IUPAC name of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate (CID 166777169) is [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate.

What is the SMILES notation for [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The canonical SMILES for [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is CC(CC(C)(C)OC(=O)C(C)(CC(C)(C)C)C(C)(C)C)Oc1ccc2cc(-c3ccccc3)oc2c1.

What is the InChIKey of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?

The InChIKey is WBFUXWRVSPLUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-22(20-31(8,9)36-28(33)32(10,30(5,6)7)21-29(2,3)4)34-25-17-16-24-18-26(35-27(24)19-25)23-14-12-11-13-15-23/h11-19,22H,20-21H2,1-10H3.

What are the key properties of [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate?

[2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate has a molecular weight of 492.70 g/mol, XLogP of 9.07, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-methyl-4-[(2-phenyl-1-benzofuran-6-yl)oxy]pentan-2-yl] 2-tert-butyl-2,4,4-trimethylpentanoate is sourced from PubChem (CID 166777169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).